5-heptyloxolan-2-one

• ChemBase编号: 111538
• 分子式: C11H20O2
• 平均质量: 184.2753
• 单一同位素质量: 184.14632988
• SMILES: CCCCCCCC1CCC(=O)O1
• Canonical SMILES: CCCCCCCC1CCC(=O)O1
• InChI: InChI=1S/C11H20O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h10H,2-9H2,1H3
• InChIKey: PHXATPHONSXBIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-heptyloxolan-2-one
• IUPAC传统名: 5-heptyldihydro-2(3H)-furanone
• 别名: 桃醛; γ-十一内酯; γ-十一内酯; 十四醛; 桃醛; γ-十一烷酸内酯; γ-UNDECALACTONE; Undecanoic γ-lactone; Aldehyde C14; Undecanoic γ-lactone; γ-Undecalactone; 4-Hydroxyundecanoic acid lactone; gamma-Undecalactone; gamma-Undecanolactone

登记号

• CAS号: 104-67-6
• EC号: 203-225-4
• MDL号: MFCD00005405
• Beilstein号: 81943
• PubChem SID: 162106579; 24900667; 24901459
• PubChem CID: 7714
• FEMA编号: 3091
• 欧洲委员会编号: 179
• Flavis Number: 10.002

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.311492
• LogD (pH = 7.4): 3.311492
• Log P: 3.311492
• 摩尔折射率: 52.2559 cm^3
• 极化性: 21.023832 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 164-166 °C/13 mmHg(lit.); 164-166°C/13mm
• 闪点: 113 °C; 156°C(312°F); 235.4 °F
• 密度: 0.949; 0.949 g/mL at 25 °C(lit.)
• 折射率: 1.4500; n20/D 1.45(lit.); n20/D 1.452
• 感官: musty; peach; sweet; earthy

安全信息

• RTECS编号: YQ2485000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 1
• 危险公开号: 36/37/38; 36/38
• 安全公开号: 23-26-37; 26-36/37
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319; H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• 个人保护装置: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

药理学性质

• 相关基因信息: human ... CYP1A2(1544)
• 过敏源: no known allergens

产品相关信息

• 纯度: ≥98%; 99%
• 级别: FG; Halal; Kosher; natural (US); NI
• Empirical Formula (Hill Notation): C11H20O2

详细说明

MP Biomedicals - 05219782

MP Biomedicals Rare Chemical collection

Sigma Aldrich - U806

包装
100 mL in glass bottle

Sigma Aldrich - W309109

包装
1 kg in poly bottle
5 kg in poly drum
包装在玻璃瓶中
1 sample in glass bottle
10 kg in comp drum

Sigma Aldrich - W309101

包装
1 sample in glass bottle
500 g in poly bottle